3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline

C13H12Cl2N4 — CID 67640895

IUPAC3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline
SMILESCc1ncnn1C1=C2NC=C(Cl)C=C2C=CC1(C)Cl
InChIInChI=1S/C13H12Cl2N4/c1-8-17-7-18-19(8)12-11-9(3-4-13(12,2)15)5-10(14)6-16-11/h3-7,16H,1-2H3
InChIKeyKSEIMTYNZNMCID-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.93
Rot. Bonds1

About 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline

3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline (PubChem CID 67640895) has the molecular formula C13H12Cl2N4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline.

Molecular Properties

Compound Name3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline
PubChem CID67640895
Molecular FormulaC13H12Cl2N4
Molecular Weight295.17 g/mol
Exact Mass294.04
IUPAC Name3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline
SMILESCc1ncnn1C1=C2NC=C(Cl)C=C2C=CC1(C)Cl
InChIInChI=1S/C13H12Cl2N4/c1-8-17-7-18-19(8)12-11-9(3-4-13(12,2)15)5-10(14)6-16-11/h3-7,16H,1-2H3
InChIKeyKSEIMTYNZNMCID-UHFFFAOYSA-N
XLogP2.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline?
The IUPAC name of 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline (CID 67640895) is 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline.
What is the SMILES notation for 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline?
The canonical SMILES for 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline is Cc1ncnn1C1=C2NC=C(Cl)C=C2C=CC1(C)Cl.
What is the InChIKey of 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline?
The InChIKey is KSEIMTYNZNMCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4/c1-8-17-7-18-19(8)12-11-9(3-4-13(12,2)15)5-10(14)6-16-11/h3-7,16H,1-2H3.
What are the key properties of 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline?
3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline has a molecular weight of 295.17 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-7-methyl-8-(5-methyl-1,2,4-triazol-1-yl)-1H-quinoline is sourced from PubChem (CID 67640895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).